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All Journal Jurnal Fisika Unand CHEMPUBLISH JOURNAL Eksakta : Berkala Ilmiah Bidang MIPA Jurnal Katalisator Jurnal Kimia Unand
Emriadi
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Agriculture, Biological Sciences & Forestry Astronomy Biochemistry, Genetics & Molecular Biology Chemical Engineering, Chemistry & Bioengineering Chemistry Civil Engineering, Building, Construction & Architecture Computer Science & IT Earth & Planetary Sciences Electrical & Electronics Engineering Energy Engineering Environmental Science Materials Science & Nanotechnology Mathematics Mechanical Engineering Physics

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Journal : Jurnal Katalisator

 1 
CHARACTERISTICS OF RICE HUSKS AND SILICA CONTENT FROM SEVERAL SUPERIOR VARIETIES IN WEST SUMATRA Ruri Wijayanti; Anwar Kasim; Emriadi; Nalwida Rozen
JURNAL KATALISATOR Vol. 9 No. 2 (2024): Jurnal Katalisator Volume 9 No.2, Oktober 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i2.3131

Abstract

The processing of rice husk to obtain silica ash has been carried out and then from the results of the silica preparation, the actual silica content was determined. The purpose of this study is to determine the varieties that contain the highest silica from the existing superior varieties. The research method carried out is the experimental method. Sampling of rice husks from six superior rice varieties in West Sumatra was taken from several areas in Regency / City West Sumatra which has superior rice varieties. There are three stages carried out in this study. The first stage was the preparation of the husk for analysis by giving preliminary treatment, the second stage was processing the husk into silica ash and the third stage was determining the silica content of silica ash. The results showed that the superior rice variety with the highest silica content was the IR-42 variety at 95.759%, and the lowest silica content was the Junjuang variety at 93.27%. Meanwhile, based on the silica ash yield obtained, the superior rice variety that has the highest silica ash yield is the Bujang marantau variety which is 8.3%, while the lowest yield is found in the anak daro variety which is 5.5%. Then the variety that has the lowest specific surface area of silica ash is the junjuang variety and the highest is the Kuriak Kusuik variety which is 258.499 m2 /g. Keywords: Rice husk; silica; West Sumatra; high yielding varieties.
THEORETICAL ANALYSIS OF BINAHONG LEAF EXTRACT AS CORROSION INHIBITOR USING THE DFT METHOD Putri, Yunike; Emriadi; Imelda
JURNAL KATALISATOR Vol. 9 No. 1 (2024): Jurnal Katalisator Volume 9 No.1, April 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i1.2858

Abstract

Binahong leaf extract has been experimentally tested containing several compounds that are effective used as corrosion inhibitors. Further computational chemical research was conducted to determine the interaction of the compounds contents, including vitexin, ursolic acid and p-coumaric acid with the iron using the Density Functional Theory (DFT) method based on B3LYP/6-31G. Quantum chemical parameters from optimization results include EHOMO, ELUMO, dipole moment, energy gap (ΔE), electronegativity (χ), ionization potential (I), electron affinity (A), hardness (η), softness (σ), electrophilicity (ω) and nucleophilicity (ε). The interaction strength parameters of the inhibitor with Fe atom, namely charge transfer (ΔN), interaction energy (Δψ) dan back-donation energy (ΔEb-d), indicate that ursolic acid is the best inhibitor molecule. The interaction of inhibitor with Fe (100) seen from the energy of adsorption (Eads) and the bonding energy (Ebinding) suggests that among the three main contents of plant leaf extract, ursolic acid has the highest value of 111.92 kJ/mol with a bond length value of Inh-Fe of 1.91 Å. Binding length data and binding energy indicate that the interaction that occurs is a chemical interaction.
STUDYING α-TERPINENE, β-CARYOPHILLENE, α-ELEMENE AND α-HUMULENE COMPOUNDS AS CORROSION INHIBITORS USING THE DENSITY FUNCTIONAL THEORY (DFT) METHOD Triranti, Bunga Mainur; Emriadi; Adlis Santoni
JURNAL KATALISATOR Vol. 9 No. 1 (2024): Jurnal Katalisator Volume 9 No.1, April 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i1.2933

Abstract

The compounds α-Terpinene, β-Caryophillene, α-Elemene and α-Humulene are the main components of Toona sinensis leaf essential oil and have the highest % area from the research results of Toona sinensis leaf essential oil components. This research uses the Gaussian 16W program package with the Density Functional Theory (DFT) calculation method and the B3LYP/6-31G database which produces the optimal structure of the inhibitor molecule, the Highest Occupied Molecular Orbital (HOMO) contour, the Lowest Unoccupied Molecular Orbital (LUMO) contour, EHOMO, ELUMO and mulliken charge density. The inhibitor molecules analyzed were the compounds α-Terpinene, β-Charyophillene, α-Elemene and α-Humulene. Analysis of the reactivity of inhibitor molecules was carried out in the gas phase and with water as a solvent medium. Calculation of quantum chemical parameter values in the form of bandgap (∆E), electronegativity (χ), ionization potential (I), hardness (ɳ), softness (σ), electrophilicity (ω), nucleophilicity (ε), charge transfer (∆N), interaction energy (∆ѱ), back donation energy (∆Eb-d). Based on the parameter results obtained, the best compound with potential as a corrosion inhibitor is α-Terpinen. Data on bond energy, Gibbs free energy (ΔG) and entropy (ΔS), bond length and bond angle were used to determine the interaction of α-Terpinene with Fe. The interaction that occurs is a chemical interaction because the ΔG value obtained is small from -40 kJ/mol, namely -201.142 kJ/mol.
COMPUTATIONAL STUDY OF ANTIOXIDANT, TOXICITY, DRUG SCORING AND MOLECULAR DOCKING OF THE STRUCTURE OF CATECINS Anggriany, Martania; Adlis Santoni; Emriadi; Imelda
JURNAL KATALISATOR Vol. 9 No. 2 (2024): Jurnal Katalisator Volume 9 No.2, Oktober 2024
Publisher : LLDIKTI X Sumbar, Riau, Jambi, Kepri

Show Abstract | Download Original | Original Source | Check in Google Scholar | DOI: 10.62769/katalisator.v9i2.3049

Abstract

Chronic disorders such as cancer can be caused by an imbalance in free radical production with antioxidant defenses in the body. This research aims to obtain the best compounds as future drug candidates. The potential of catechin compounds and their derivatives as cancer drug candidates has been studied through antioxidant properties, toxicity, drug scores and molecular docking. In this research, antioxidant activity was studied using the DFT (Density Functional Theory)/B3LYP/3-31G method in the gas phase. Toxicity and drug scores were analyzed using OSIRIS Property Explorer software. Analysis of the interaction of catechin and modified catechin compounds with 5KYK cell protein using MOE (Molecular Operating Environment) software. The research results show that the antioxidant properties are well explained through the antioxidant reaction mechanism which occurs more easily in the Single Electron Transfer – Proton Transfer (SET – PT) mechanism. The total energy produced by IP (Ionization Potential) + PDE (Proton Dissociation Enthalphy) is smaller. Catechin compounds and their derivatives are not toxic (no risk) for gene mutations, tumors, irritation and reproduction. Catechin compounds and modified catechins (1-5) have a drug score value of (0.453-0.871). It is estimated that catechin compounds and their derivatives can be used as potential antioxidants without side effects on biological systems. From the pharmacophore study, it was found that the compound that had the best interaction with the 5KYK receptor was compound 1.
Co-Authors Adlis Santoni Anggriany, Martania Anwar Kasim Della Rosalynna S. Imelda Jufri, Qory Sidwa MUHAMMAD ILHAM Nalwida Rozen Putri, Yunike Rahmayeni Refinel Rohil Ruri Wijayanti Sari, Berliana Mayang Sartika, Hilda Suryati Suryati Triranti, Bunga Mainur Ventika Sari, Karina Yeni Stiadi YOLANDA, PUTRI